(2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-(1-methylcyclohexyl)-2-[[1-(morpholin-4-ylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide

C32H52N6O8S — CID 71057813

IUPAC(2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-(1-methylcyclohexyl)-2-[[1-(morpholin-4-ylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide
SMILESCC1([C@H](NC(=O)NC2(CS(=O)(=O)N3CCOCC3)CCCCC2)C(=O)N2CCC[C@H]2C(=O)NCC(=O)C(=O)NC2CC2)CCCCC1
InChIInChI=1S/C32H52N6O8S/c1-31(12-4-2-5-13-31)26(29(42)38-16-8-9-24(38)27(40)33-21-25(39)28(41)34-23-10-11-23)35-30(43)36-32(14-6-3-7-15-32)22-47(44,45)37-17-19-46-20-18-37/h23-24,26H,2-22H2,1H3,(H,33,40)(H,34,41)(H2,35,36,43)/t24-,26+/m0/s1
InChIKeyVNMVCOSBDYVZDE-AZGAKELHSA-N
MW680.87 g/mol
LogP0.94
Rot. Bonds12

About (2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-(1-methylcyclohexyl)-2-[[1-(morpholin-4-ylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide

(2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-(1-methylcyclohexyl)-2-[[1-(morpholin-4-ylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide (PubChem CID 71057813) has the molecular formula C32H52N6O8S and a molecular weight of 680.87 g/mol. Its IUPAC name is (2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-(1-methylcyclohexyl)-2-[[1-(morpholin-4-ylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-(1-methylcyclohexyl)-2-[[1-(morpholin-4-ylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide
PubChem CID71057813
Molecular FormulaC32H52N6O8S
Molecular Weight680.87 g/mol
Exact Mass680.36
IUPAC Name(2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-(1-methylcyclohexyl)-2-[[1-(morpholin-4-ylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide
SMILESCC1([C@H](NC(=O)NC2(CS(=O)(=O)N3CCOCC3)CCCCC2)C(=O)N2CCC[C@H]2C(=O)NCC(=O)C(=O)NC2CC2)CCCCC1
InChIInChI=1S/C32H52N6O8S/c1-31(12-4-2-5-13-31)26(29(42)38-16-8-9-24(38)27(40)33-21-25(39)28(41)34-23-10-11-23)35-30(43)36-32(14-6-3-7-15-32)22-47(44,45)37-17-19-46-20-18-37/h23-24,26H,2-22H2,1H3,(H,33,40)(H,34,41)(H2,35,36,43)/t24-,26+/m0/s1
InChIKeyVNMVCOSBDYVZDE-AZGAKELHSA-N
XLogP0.94
TPSA183.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.87
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-(1-methylcyclohexyl)-2-[[1-(morpholin-4-ylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

[1-[[(1S)-2-[(2S)-2-[[3-(cyclopropylamino)-2,3-dioxopropyl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]cyclohexyl]methanesulfinate
CID 145490341
(2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-(1-methylcyclohexyl)-2-[[1-[[methyl-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]methyl]cyclohexyl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide
CID 71057794
(2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-formamido-2-(1-methylcyclohexyl)acetyl]pyrrolidine-2-carboxamide
CID 145490279
(2S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-[(2S)-3,3-dimethyl-2-[[1-(morpholin-4-ylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide
CID 71057650
(2S)-1-[(2S)-2-[[1-(tert-butylsulfamoylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide
CID 145490379
[1-[[(2S)-1-[(2S)-2-[[3-(cyclopropylamino)-2,3-dioxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexyl]methanesulfinic acid
CID 71057854
1-[1-[[2-[2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]cyclohexyl]ethanesulfinate
CID 163775164
1-[1-[[2-[2-[[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]cyclohexyl]ethanesulfinate
CID 163503228
[1-[[(2S)-1-[(2S)-2-[[3-(cyclopropylamino)-2,3-dioxopropyl]carbamoyl]pyrrolidin-1-yl]-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoylamino]cyclohexyl]methanesulfinate
CID 145490314
(2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-[[1-[(5S)-2-ethyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 71057636
[1-[[[[(2S)-1-[(2S)-2-[[3-(cyclopropylamino)-2,3-dioxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-hydroxymethyl]amino]cyclohexyl]methanesulfinic acid
CID 145490301
(2S)-N-[(2S)-1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-3,3-dimethyl-2-[[1-(sulfamoylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide
CID 71057614

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-(1-methylcyclohexyl)-2-[[1-(morpholin-4-ylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-(1-methylcyclohexyl)-2-[[1-(morpholin-4-ylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide (CID 71057813) is (2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-(1-methylcyclohexyl)-2-[[1-(morpholin-4-ylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-(1-methylcyclohexyl)-2-[[1-(morpholin-4-ylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-(1-methylcyclohexyl)-2-[[1-(morpholin-4-ylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide is CC1([C@H](NC(=O)NC2(CS(=O)(=O)N3CCOCC3)CCCCC2)C(=O)N2CCC[C@H]2C(=O)NCC(=O)C(=O)NC2CC2)CCCCC1.
What is the InChIKey of (2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-(1-methylcyclohexyl)-2-[[1-(morpholin-4-ylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide?
The InChIKey is VNMVCOSBDYVZDE-AZGAKELHSA-N. The full InChI is InChI=1S/C32H52N6O8S/c1-31(12-4-2-5-13-31)26(29(42)38-16-8-9-24(38)27(40)33-21-25(39)28(41)34-23-10-11-23)35-30(43)36-32(14-6-3-7-15-32)22-47(44,45)37-17-19-46-20-18-37/h23-24,26H,2-22H2,1H3,(H,33,40)(H,34,41)(H2,35,36,43)/t24-,26+/m0/s1.
What are the key properties of (2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-(1-methylcyclohexyl)-2-[[1-(morpholin-4-ylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide?
(2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-(1-methylcyclohexyl)-2-[[1-(morpholin-4-ylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 680.87 g/mol, XLogP of 0.94, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-(1-methylcyclohexyl)-2-[[1-(morpholin-4-ylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 71057813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).